methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate

C12H17NO3S2 — CID 70937984

IUPACmethyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate
SMILESCOC(=O)C(CSC)NCCC(=O)c1cccs1
InChIInChI=1S/C12H17NO3S2/c1-16-12(15)9(8-17-2)13-6-5-10(14)11-4-3-7-18-11/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyPFPASFNKZPFTOU-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.82
Rot. Bonds8

About methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate

methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate (PubChem CID 70937984) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate
PubChem CID70937984
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Namemethyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate
SMILESCOC(=O)C(CSC)NCCC(=O)c1cccs1
InChIInChI=1S/C12H17NO3S2/c1-16-12(15)9(8-17-2)13-6-5-10(14)11-4-3-7-18-11/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyPFPASFNKZPFTOU-UHFFFAOYSA-N
XLogP1.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate?
The IUPAC name of methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate (CID 70937984) is methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate is COC(=O)C(CSC)NCCC(=O)c1cccs1.
What is the InChIKey of methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate?
The InChIKey is PFPASFNKZPFTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-16-12(15)9(8-17-2)13-6-5-10(14)11-4-3-7-18-11/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate?
methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate has a molecular weight of 287.41 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanyl-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate is sourced from PubChem (CID 70937984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).